REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2gya_1_U DATA FIRST_RESID 1 DATA SEQUENCE AHKKAGGSTR NGRDSEAKRL GVKRFGGESV LAGSIIVRQR GTKFHAGANV DATA SEQUENCE GCGRDHTLFA KADGKVKFEV KGPKNRKFIS IEAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.684 177.584 0.167 0.000 1.274 1 A CA 0.000 52.098 52.037 0.101 0.000 0.836 1 A CB 0.000 19.023 19.000 0.038 0.000 0.831 2 H N 0.712 119.783 119.070 0.001 0.000 2.127 2 H HA 0.725 5.281 4.556 -0.000 0.000 0.273 2 H C 0.056 175.385 175.328 0.002 0.000 1.686 2 H CA 0.057 56.106 56.048 0.002 0.000 1.464 2 H CB 0.154 29.917 29.762 0.002 0.000 1.739 2 H HN 0.457 nan 8.280 nan 0.000 0.687 3 K N 0.219 120.414 120.400 -0.341 0.000 2.498 3 K HA 0.386 4.706 4.320 0.000 0.000 0.254 3 K C -1.533 174.718 176.600 -0.582 0.000 0.933 3 K CA -0.979 55.072 56.287 -0.392 0.000 0.806 3 K CB 2.799 35.211 32.500 -0.147 0.000 1.301 3 K HN 0.848 nan 8.250 nan 0.000 0.432 4 K N 0.086 120.220 120.400 -0.443 0.000 2.092 4 K HA 0.769 5.089 4.320 0.000 0.000 0.252 4 K C -0.976 175.550 176.600 -0.123 0.000 0.988 4 K CA -0.355 55.768 56.287 -0.273 0.000 0.837 4 K CB -0.545 31.804 32.500 -0.252 0.000 1.493 4 K HN 1.024 nan 8.250 nan 0.000 0.449 5 A N -0.076 122.705 122.820 -0.065 0.000 1.936 5 A HA 0.155 4.475 4.320 0.000 0.000 0.254 5 A C 0.763 178.328 177.584 -0.033 0.000 1.352 5 A CA 0.453 52.469 52.037 -0.036 0.000 0.724 5 A CB -2.333 16.645 19.000 -0.035 0.000 1.196 5 A HN 1.528 nan 8.150 nan 0.000 0.283 6 G N 1.435 110.222 108.800 -0.022 0.000 2.498 6 G HA2 0.468 4.428 3.960 0.000 0.000 0.295 6 G HA3 0.468 4.428 3.960 0.000 0.000 0.295 6 G C 0.704 175.594 174.900 -0.016 0.000 0.657 6 G CA 1.079 46.169 45.100 -0.016 0.000 1.702 6 G HN 2.013 nan 8.290 nan 0.000 0.369 7 G N 0.680 109.467 108.800 -0.021 0.000 2.569 7 G HA2 0.646 4.606 3.960 0.000 0.000 0.300 7 G HA3 0.646 4.606 3.960 0.000 0.000 0.300 7 G C 0.185 175.077 174.900 -0.014 0.000 1.269 7 G CA -0.133 44.957 45.100 -0.017 0.000 0.959 7 G HN 0.481 nan 8.290 nan 0.000 0.478 8 S N -1.014 114.680 115.700 -0.010 0.000 2.713 8 S HA 0.425 4.895 4.470 0.000 0.000 0.213 8 S C 1.050 175.645 174.600 -0.007 0.000 1.176 8 S CA -0.256 57.940 58.200 -0.007 0.000 1.256 8 S CB -0.213 62.985 63.200 -0.003 0.000 0.951 8 S HN 0.741 nan 8.310 nan 0.000 0.506 9 T N 2.138 116.690 114.554 -0.003 0.000 2.724 9 T HA 0.186 4.536 4.350 0.000 0.000 0.324 9 T C 0.213 174.910 174.700 -0.004 0.000 1.071 9 T CA 0.214 62.312 62.100 -0.002 0.000 1.061 9 T CB 0.059 68.928 68.868 0.002 0.000 0.990 9 T HN 0.378 nan 8.240 nan 0.000 0.543 10 R N 1.759 122.257 120.500 -0.004 0.000 2.534 10 R HA 0.334 4.674 4.340 0.000 0.000 0.301 10 R C -0.407 175.892 176.300 -0.002 0.000 0.961 10 R CA -0.788 55.309 56.100 -0.005 0.000 0.871 10 R CB 0.722 31.017 30.300 -0.007 0.000 1.170 10 R HN 0.826 nan 8.270 nan 0.000 0.446 11 N N 2.453 121.152 118.700 -0.003 0.000 2.459 11 N HA 0.515 5.255 4.740 0.000 0.000 0.288 11 N C -0.708 174.801 175.510 -0.002 0.000 1.186 11 N CA -0.239 52.810 53.050 -0.001 0.000 0.917 11 N CB 2.221 40.708 38.487 -0.001 0.000 1.219 11 N HN 0.645 nan 8.380 nan 0.000 0.525 12 G N 0.326 109.126 108.800 -0.001 0.000 2.861 12 G HA2 0.167 4.128 3.960 0.000 0.000 0.160 12 G HA3 0.167 4.128 3.960 0.000 0.000 0.160 12 G C 0.103 175.003 174.900 -0.000 0.000 1.570 12 G CA 0.043 45.142 45.100 -0.001 0.000 0.925 12 G HN 0.811 nan 8.290 nan 0.000 0.754 13 R N 1.148 121.648 120.500 0.000 0.000 3.322 13 R HA 0.394 4.734 4.340 0.000 0.000 0.189 13 R C -1.225 175.076 176.300 0.002 0.000 1.510 13 R CA -0.023 56.078 56.100 0.001 0.000 0.827 13 R CB -0.998 29.302 30.300 0.000 0.000 1.856 13 R HN 0.422 nan 8.270 nan 0.000 0.497 14 D N 0.415 120.816 120.400 0.002 0.000 2.181 14 D HA 0.274 4.914 4.640 0.000 0.000 0.248 14 D C -0.631 175.671 176.300 0.004 0.000 1.020 14 D CA -0.577 53.425 54.000 0.003 0.000 0.891 14 D CB 1.233 42.035 40.800 0.003 0.000 1.187 14 D HN 0.396 nan 8.370 nan 0.000 0.443 15 S N 0.460 116.164 115.700 0.006 0.000 2.568 15 S HA -0.007 4.463 4.470 0.000 0.000 0.282 15 S C 0.507 175.112 174.600 0.007 0.000 1.338 15 S CA -0.243 57.962 58.200 0.009 0.000 1.045 15 S CB 0.705 63.912 63.200 0.012 0.000 0.873 15 S HN 0.490 nan 8.310 nan 0.000 0.516 16 E N 1.450 121.655 120.200 0.007 0.000 3.170 16 E HA 0.493 4.843 4.350 0.000 0.000 0.212 16 E C -0.852 175.754 176.600 0.009 0.000 1.143 16 E CA -0.364 56.040 56.400 0.006 0.000 1.139 16 E CB 0.331 30.033 29.700 0.002 0.000 1.346 16 E HN 0.658 nan 8.360 nan 0.000 0.432 17 A N 2.186 125.014 122.820 0.012 0.000 2.469 17 A HA 0.839 5.159 4.320 0.000 0.000 0.299 17 A C -0.475 177.119 177.584 0.015 0.000 1.098 17 A CA -0.694 51.352 52.037 0.017 0.000 0.737 17 A CB 1.610 20.624 19.000 0.024 0.000 1.312 17 A HN 0.161 nan 8.150 nan 0.000 0.414 18 K N -0.077 120.334 120.400 0.018 0.000 2.137 18 K HA 0.606 4.926 4.320 0.000 0.000 0.251 18 K C -0.766 175.847 176.600 0.023 0.000 1.048 18 K CA -0.796 55.501 56.287 0.016 0.000 0.873 18 K CB 0.611 33.117 32.500 0.011 0.000 1.442 18 K HN 0.532 nan 8.250 nan 0.000 0.467 19 R N 1.564 122.078 120.500 0.023 0.000 2.772 19 R HA 0.264 4.604 4.340 0.000 0.000 0.358 19 R C -0.199 176.120 176.300 0.031 0.000 1.143 19 R CA -0.269 55.850 56.100 0.032 0.000 1.153 19 R CB -0.723 29.596 30.300 0.033 0.000 1.329 19 R HN 0.511 nan 8.270 nan 0.000 0.615 20 L N -1.623 119.612 121.223 0.019 0.000 2.462 20 L HA 0.599 4.939 4.340 0.000 0.000 0.272 20 L C 0.669 177.539 176.870 0.001 0.000 1.166 20 L CA 0.143 54.988 54.840 0.008 0.000 0.880 20 L CB 0.599 42.657 42.059 -0.001 0.000 1.142 20 L HN 0.396 nan 8.230 nan 0.000 0.473 21 G N 2.583 111.386 108.800 0.005 0.000 2.756 21 G HA2 -0.157 3.803 3.960 0.000 0.000 0.272 21 G HA3 -0.157 3.803 3.960 0.000 0.000 0.272 21 G C 0.250 175.161 174.900 0.018 0.000 1.128 21 G CA -0.210 44.877 45.100 -0.022 0.000 1.145 21 G HN 0.645 nan 8.290 nan 0.000 0.545 22 V N 0.752 120.726 119.914 0.099 0.000 2.469 22 V HA -0.044 4.076 4.120 0.000 0.000 0.251 22 V C 1.614 177.781 176.094 0.122 0.000 1.064 22 V CA 2.270 64.650 62.300 0.133 0.000 1.066 22 V CB -0.632 31.291 31.823 0.167 0.000 0.667 22 V HN 0.939 nan 8.190 nan 0.000 0.461 23 K N -0.121 120.294 120.400 0.025 0.000 6.399 23 K HA -0.190 4.130 4.320 0.000 0.000 0.786 23 K C 0.552 177.017 176.600 -0.226 0.000 1.948 23 K CA 0.700 56.909 56.287 -0.130 0.000 1.668 23 K CB -0.726 31.665 32.500 -0.181 0.000 2.091 23 K HN 0.503 nan 8.250 nan 0.000 0.304 24 R N 1.531 121.784 120.500 -0.412 0.000 2.374 24 R HA 0.052 4.392 4.340 0.000 0.000 0.064 24 R C -1.154 174.683 176.300 -0.771 0.000 0.519 24 R CA -0.021 55.712 56.100 -0.613 0.000 0.886 24 R CB 0.252 30.049 30.300 -0.839 0.000 0.970 24 R HN 0.241 nan 8.270 nan 0.000 0.542 25 F N -0.249 119.682 119.950 -0.031 0.000 2.664 25 F HA 0.660 5.187 4.527 0.000 0.000 0.329 25 F C 1.258 177.058 175.800 -0.000 0.000 1.090 25 F CA -0.521 57.473 58.000 -0.010 0.000 0.978 25 F CB 0.311 39.299 39.000 -0.020 0.000 1.378 25 F HN -0.077 nan 8.300 nan 0.000 0.495 26 G N -0.532 108.412 108.800 0.240 0.000 2.720 26 G HA2 0.414 4.374 3.960 0.000 0.000 0.237 26 G HA3 0.414 4.374 3.960 0.000 0.000 0.237 26 G C -0.283 174.694 174.900 0.129 0.000 1.239 26 G CA 0.180 45.389 45.100 0.181 0.000 0.847 26 G HN 1.105 nan 8.290 nan 0.000 0.593 27 G N 0.192 109.094 108.800 0.169 0.000 2.078 27 G HA2 0.403 4.363 3.960 0.000 0.000 0.297 27 G HA3 0.403 4.363 3.960 0.000 0.000 0.297 27 G C -0.774 174.263 174.900 0.230 0.000 1.370 27 G CA -0.646 44.515 45.100 0.100 0.000 1.222 27 G HN 0.675 nan 8.290 nan 0.000 0.586 28 E N 1.103 121.387 120.200 0.140 0.000 2.415 28 E HA 0.373 4.723 4.350 0.000 0.000 0.262 28 E C 0.829 177.512 176.600 0.138 0.000 1.038 28 E CA 0.175 56.654 56.400 0.132 0.000 0.921 28 E CB 0.557 30.301 29.700 0.075 0.000 0.950 28 E HN 0.306 nan 8.360 nan 0.000 0.438 29 S N 2.054 117.830 115.700 0.126 0.000 2.643 29 S HA 0.199 4.669 4.470 0.000 0.000 0.329 29 S C -0.359 174.269 174.600 0.047 0.000 1.193 29 S CA -0.234 58.021 58.200 0.091 0.000 1.293 29 S CB -0.354 62.858 63.200 0.019 0.000 1.205 29 S HN 0.373 nan 8.310 nan 0.000 0.550 30 V N 4.166 124.106 119.914 0.044 0.000 3.230 30 V HA 0.462 4.582 4.120 0.000 0.000 0.302 30 V C -1.218 174.879 176.094 0.005 0.000 1.421 30 V CA -1.551 60.759 62.300 0.017 0.000 1.065 30 V CB 1.879 33.711 31.823 0.014 0.000 1.097 30 V HN 0.697 nan 8.190 nan 0.000 0.460 31 L N 2.389 123.612 121.223 0.000 0.000 2.678 31 L HA 0.652 4.992 4.340 0.000 0.000 0.276 31 L C 0.260 177.118 176.870 -0.019 0.000 1.142 31 L CA 0.273 55.111 54.840 -0.002 0.000 0.961 31 L CB 0.026 42.089 42.059 0.005 0.000 1.291 31 L HN 0.709 nan 8.230 nan 0.000 0.476 32 A N 4.208 127.001 122.820 -0.044 0.000 2.376 32 A HA 0.656 4.976 4.320 0.000 0.000 0.298 32 A C 0.939 178.496 177.584 -0.045 0.000 1.271 32 A CA 0.437 52.418 52.037 -0.094 0.000 0.926 32 A CB -0.476 18.391 19.000 -0.222 0.000 1.141 32 A HN 1.603 nan 8.150 nan 0.000 0.539 33 G N 0.602 109.391 108.800 -0.019 0.000 2.699 33 G HA2 0.294 4.254 3.960 0.000 0.000 0.686 33 G HA3 0.294 4.254 3.960 0.000 0.000 0.686 33 G C -0.319 174.594 174.900 0.023 0.000 1.301 33 G CA -0.134 44.976 45.100 0.017 0.000 0.816 33 G HN 1.950 nan 8.290 nan 0.000 0.595 34 S N -0.689 115.029 115.700 0.029 0.000 2.546 34 S HA 0.803 5.273 4.470 0.000 0.000 0.272 34 S C 0.111 174.733 174.600 0.036 0.000 1.140 34 S CA 0.564 58.782 58.200 0.029 0.000 0.920 34 S CB 1.675 64.885 63.200 0.017 0.000 1.083 34 S HN 2.166 nan 8.310 nan 0.000 0.476 35 I N 4.772 125.368 120.570 0.043 0.000 2.777 35 I HA 0.589 4.759 4.170 0.000 0.000 0.284 35 I C -1.187 174.959 176.117 0.048 0.000 0.928 35 I CA -0.081 61.248 61.300 0.048 0.000 2.091 35 I CB 0.007 38.046 38.000 0.064 0.000 1.840 35 I HN 0.682 nan 8.210 nan 0.000 0.403 36 I N 1.409 122.024 120.570 0.075 0.000 2.797 36 I HA 0.623 4.793 4.170 0.000 0.000 0.307 36 I C -0.747 175.370 176.117 0.001 0.000 1.033 36 I CA -0.890 60.439 61.300 0.048 0.000 1.071 36 I CB 2.009 40.086 38.000 0.129 0.000 1.255 36 I HN 0.101 nan 8.210 nan 0.000 0.445 37 V N 6.109 125.959 119.914 -0.107 0.000 3.109 37 V HA 0.637 4.757 4.120 0.000 0.000 0.317 37 V C -0.629 175.288 176.094 -0.295 0.000 1.074 37 V CA -0.439 61.779 62.300 -0.138 0.000 1.033 37 V CB 1.164 32.922 31.823 -0.110 0.000 1.111 37 V HN 0.934 nan 8.190 nan 0.000 0.458 38 R N 2.303 122.695 120.500 -0.179 0.000 2.288 38 R HA -0.117 4.223 4.340 0.000 0.000 0.345 38 R C -0.817 175.432 176.300 -0.085 0.000 1.094 38 R CA 0.759 56.754 56.100 -0.175 0.000 0.897 38 R CB -1.761 28.387 30.300 -0.253 0.000 2.636 38 R HN 0.934 nan 8.270 nan 0.000 0.491 39 Q N 0.980 120.829 119.800 0.083 0.000 2.574 39 Q HA 0.616 4.956 4.340 0.000 0.000 0.265 39 Q C -1.367 174.706 176.000 0.122 0.000 0.975 39 Q CA -0.506 55.434 55.803 0.229 0.000 0.923 39 Q CB 1.475 30.471 28.738 0.429 0.000 1.518 39 Q HN 0.484 nan 8.270 nan 0.000 0.401 40 R N 0.490 121.053 120.500 0.104 0.000 2.906 40 R HA 0.955 5.295 4.340 0.000 0.000 0.258 40 R C 0.099 176.428 176.300 0.049 0.000 1.156 40 R CA -0.132 56.003 56.100 0.058 0.000 0.996 40 R CB 1.325 31.648 30.300 0.039 0.000 1.259 40 R HN 0.898 nan 8.270 nan 0.000 0.462 41 G N -0.535 108.282 108.800 0.028 0.000 2.698 41 G HA2 -0.257 3.703 3.960 0.000 0.000 0.200 41 G HA3 -0.257 3.703 3.960 0.000 0.000 0.200 41 G C -0.360 174.553 174.900 0.021 0.000 2.083 41 G CA -0.241 44.875 45.100 0.026 0.000 1.629 41 G HN 0.911 nan 8.290 nan 0.000 0.565 42 T N 0.876 115.449 114.554 0.031 0.000 2.866 42 T HA 0.453 4.803 4.350 0.000 0.000 0.293 42 T C 0.753 175.445 174.700 -0.012 0.000 1.005 42 T CA 1.173 63.297 62.100 0.041 0.000 1.162 42 T CB 1.261 70.167 68.868 0.064 0.000 0.968 42 T HN 0.847 nan 8.240 nan 0.000 0.530 43 K N 1.548 121.910 120.400 -0.063 0.000 2.402 43 K HA 0.493 4.813 4.320 0.000 0.000 0.204 43 K C -0.450 175.673 176.600 -0.795 0.000 1.056 43 K CA -0.273 55.791 56.287 -0.373 0.000 1.069 43 K CB 0.390 32.629 32.500 -0.436 0.000 0.888 43 K HN 0.571 nan 8.250 nan 0.000 0.546 44 F N -0.944 119.088 119.950 0.136 0.000 3.881 44 F HA 0.212 4.739 4.527 0.000 0.000 0.331 44 F C -0.692 175.319 175.800 0.352 0.000 1.173 44 F CA -1.448 56.657 58.000 0.176 0.000 0.897 44 F CB 0.157 39.142 39.000 -0.025 0.000 1.707 44 F HN -0.053 nan 8.300 nan 0.000 0.522 45 H N 1.049 120.449 119.070 0.550 0.000 2.864 45 H HA 0.645 5.201 4.556 0.000 0.000 0.281 45 H C -0.710 174.774 175.328 0.260 0.000 1.093 45 H CA -0.289 55.988 56.048 0.381 0.000 1.453 45 H CB 0.836 30.826 29.762 0.380 0.000 1.462 45 H HN 0.680 nan 8.280 nan 0.000 0.480 46 A N 4.304 127.203 122.820 0.132 0.000 3.234 46 A HA 0.386 4.706 4.320 0.000 0.000 0.247 46 A C 0.716 178.374 177.584 0.123 0.000 0.938 46 A CA -0.207 51.822 52.037 -0.013 0.000 1.039 46 A CB -0.477 18.547 19.000 0.040 0.000 1.197 46 A HN 0.917 nan 8.150 nan 0.000 0.498 47 G N 0.874 109.837 108.800 0.272 0.000 2.508 47 G HA2 0.545 4.505 3.960 0.000 0.000 0.301 47 G HA3 0.545 4.505 3.960 0.000 0.000 0.301 47 G C 0.069 175.017 174.900 0.081 0.000 0.965 47 G CA 0.651 45.863 45.100 0.186 0.000 1.339 47 G HN 1.367 nan 8.290 nan 0.000 0.455 48 A N 2.995 125.844 122.820 0.048 0.000 2.530 48 A HA 0.653 4.973 4.320 0.000 0.000 0.279 48 A C -0.662 176.927 177.584 0.007 0.000 1.109 48 A CA -0.809 51.240 52.037 0.020 0.000 0.763 48 A CB 1.276 20.282 19.000 0.010 0.000 1.257 48 A HN 0.650 nan 8.150 nan 0.000 0.424 49 N N 0.948 119.649 118.700 0.000 0.000 2.242 49 N HA 0.511 5.251 4.740 0.000 0.000 0.292 49 N C -0.383 175.121 175.510 -0.010 0.000 1.125 49 N CA -0.363 52.682 53.050 -0.008 0.000 0.783 49 N CB 2.152 40.634 38.487 -0.007 0.000 1.558 49 N HN 0.925 nan 8.380 nan 0.000 0.472 50 V N 1.187 121.092 119.914 -0.013 0.000 2.555 50 V HA 0.532 4.652 4.120 0.000 0.000 0.299 50 V C 1.023 177.111 176.094 -0.010 0.000 1.012 50 V CA 0.868 63.161 62.300 -0.012 0.000 1.180 50 V CB -0.970 30.845 31.823 -0.014 0.000 0.887 50 V HN 0.922 nan 8.190 nan 0.000 0.476 51 G N 2.247 111.041 108.800 -0.009 0.000 2.441 51 G HA2 0.012 3.972 3.960 0.000 0.000 0.222 51 G HA3 0.012 3.972 3.960 0.000 0.000 0.222 51 G C 0.237 175.132 174.900 -0.009 0.000 1.254 51 G CA 0.032 45.127 45.100 -0.009 0.000 0.959 51 G HN 1.221 nan 8.290 nan 0.000 0.474 52 C N 1.854 121.148 119.300 -0.010 0.000 2.511 52 C HA 0.552 5.012 4.460 0.000 0.000 0.277 52 C C 1.627 176.610 174.990 -0.011 0.000 1.451 52 C CA 1.749 60.761 59.018 -0.011 0.000 1.735 52 C CB -2.174 25.558 27.740 -0.013 0.000 1.704 52 C HN 2.465 nan 8.230 nan 0.000 0.571 53 G N 0.325 109.118 108.800 -0.011 0.000 2.566 53 G HA2 0.209 4.169 3.960 0.000 0.000 0.599 53 G HA3 0.209 4.169 3.960 0.000 0.000 0.599 53 G C -0.943 173.947 174.900 -0.016 0.000 1.292 53 G CA -0.119 44.976 45.100 -0.008 0.000 0.922 53 G HN 0.814 nan 8.290 nan 0.000 0.514 54 R N -0.086 120.408 120.500 -0.011 0.000 2.728 54 R HA 0.673 5.013 4.340 0.000 0.000 0.274 54 R C -1.455 174.840 176.300 -0.008 0.000 1.030 54 R CA 0.219 56.298 56.100 -0.035 0.000 0.876 54 R CB 1.406 31.685 30.300 -0.035 0.000 1.259 54 R HN 1.353 nan 8.270 nan 0.000 0.468 55 D N -0.417 119.923 120.400 -0.099 0.000 2.779 55 D HA 0.418 5.058 4.640 0.000 0.000 0.331 55 D C -1.031 175.012 176.300 -0.428 0.000 1.331 55 D CA -0.360 53.607 54.000 -0.056 0.000 0.866 55 D CB 1.451 42.185 40.800 -0.111 0.000 1.409 55 D HN 0.501 nan 8.370 nan 0.000 0.486 56 H N -2.054 116.653 119.070 -0.605 0.000 2.849 56 H HA 0.614 5.170 4.556 0.000 0.000 0.271 56 H C -1.122 173.643 175.328 -0.940 0.000 1.461 56 H CA 0.061 55.774 56.048 -0.558 0.000 1.146 56 H CB 1.346 31.021 29.762 -0.144 0.000 1.834 56 H HN 0.750 nan 8.280 nan 0.000 0.555 57 T N 0.003 114.400 114.554 -0.261 0.000 2.648 57 T HA 0.358 4.708 4.350 0.000 0.000 0.300 57 T C -1.389 173.386 174.700 0.124 0.000 1.751 57 T CA -0.078 61.951 62.100 -0.117 0.000 0.959 57 T CB 0.107 68.861 68.868 -0.189 0.000 1.888 57 T HN 0.890 nan 8.240 nan 0.000 0.480 58 L N 1.834 123.127 121.223 0.116 0.000 4.551 58 L HA 0.196 4.536 4.340 0.000 0.000 0.576 58 L C -0.572 176.537 176.870 0.399 0.000 0.999 58 L CA 1.054 55.986 54.840 0.153 0.000 0.604 58 L CB -1.845 40.232 42.059 0.031 0.000 0.424 58 L HN 1.602 nan 8.230 nan 0.000 1.115 59 F N 1.454 121.399 119.950 -0.009 0.000 2.837 59 F HA 0.579 5.106 4.527 0.000 0.000 0.274 59 F C -0.376 175.475 175.800 0.086 0.000 0.856 59 F CA -1.261 56.764 58.000 0.042 0.000 1.204 59 F CB -0.841 38.188 39.000 0.049 0.000 1.439 59 F HN 1.040 nan 8.300 nan 0.000 0.797 60 A N 3.590 126.358 122.820 -0.086 0.000 2.376 60 A HA 0.747 5.067 4.320 0.000 0.000 0.298 60 A C -0.168 177.410 177.584 -0.011 0.000 1.271 60 A CA -0.285 51.704 52.037 -0.080 0.000 0.926 60 A CB 0.495 19.511 19.000 0.028 0.000 1.141 60 A HN 0.667 nan 8.150 nan 0.000 0.539 61 K N 1.683 122.081 120.400 -0.004 0.000 2.589 61 K HA 0.526 4.846 4.320 0.000 0.000 0.253 61 K C -0.537 176.093 176.600 0.049 0.000 0.974 61 K CA 0.087 56.408 56.287 0.057 0.000 0.835 61 K CB 1.506 34.053 32.500 0.079 0.000 1.272 61 K HN 0.852 nan 8.250 nan 0.000 0.444 62 A N 3.893 126.743 122.820 0.050 0.000 2.515 62 A HA 0.386 4.706 4.320 0.000 0.000 0.263 62 A C 0.132 177.559 177.584 -0.263 0.000 1.096 62 A CA 1.104 53.089 52.037 -0.087 0.000 0.769 62 A CB -0.312 18.693 19.000 0.008 0.000 1.040 62 A HN 0.859 nan 8.150 nan 0.000 0.505 63 D N 0.436 120.489 120.400 -0.578 0.000 10.186 63 D HA 0.017 4.657 4.640 0.000 0.000 0.355 63 D C 0.051 176.181 176.300 -0.282 0.000 3.006 63 D CA 1.857 55.618 54.000 -0.398 0.000 2.406 63 D CB -0.849 39.846 40.800 -0.176 0.000 1.188 63 D HN 2.075 nan 8.370 nan 0.000 1.028 64 G N 1.183 109.901 108.800 -0.137 0.000 2.599 64 G HA2 0.268 4.228 3.960 0.000 0.000 0.235 64 G HA3 0.268 4.228 3.960 0.000 0.000 0.235 64 G C -0.173 174.727 174.900 -0.001 0.000 3.235 64 G CA 0.449 45.537 45.100 -0.019 0.000 0.824 64 G HN 0.488 nan 8.290 nan 0.000 0.510 65 K N -0.177 120.219 120.400 -0.005 0.000 2.185 65 K HA 0.664 4.984 4.320 0.000 0.000 0.245 65 K C 0.971 177.591 176.600 0.032 0.000 1.035 65 K CA -0.392 55.906 56.287 0.018 0.000 0.847 65 K CB 0.290 32.805 32.500 0.024 0.000 1.056 65 K HN 0.628 nan 8.250 nan 0.000 0.518 66 V N -0.536 119.410 119.914 0.052 0.000 3.602 66 V HA 0.146 4.266 4.120 0.000 0.000 0.285 66 V C 0.594 176.736 176.094 0.080 0.000 1.187 66 V CA -0.342 61.995 62.300 0.063 0.000 0.940 66 V CB 1.511 33.379 31.823 0.076 0.000 1.250 66 V HN 0.721 nan 8.190 nan 0.000 0.455 67 K N 0.020 120.480 120.400 0.101 0.000 2.078 67 K HA 0.366 4.686 4.320 0.000 0.000 0.203 67 K C -0.181 176.567 176.600 0.245 0.000 1.043 67 K CA 1.342 57.704 56.287 0.125 0.000 0.960 67 K CB 0.003 32.569 32.500 0.109 0.000 0.761 67 K HN 0.453 nan 8.250 nan 0.000 0.448 68 F N -0.524 119.437 119.950 0.017 0.000 4.047 68 F HA 0.038 4.565 4.527 0.000 0.000 0.308 68 F C -1.492 174.319 175.800 0.018 0.000 0.906 68 F CA -1.404 56.605 58.000 0.015 0.000 0.781 68 F CB 0.196 39.203 39.000 0.011 0.000 1.828 68 F HN -0.005 nan 8.300 nan 0.000 0.440 69 E N 2.213 121.955 120.200 -0.764 0.000 1.954 69 E HA 0.456 4.806 4.350 0.000 0.000 0.272 69 E C -0.071 176.436 176.600 -0.155 0.000 1.170 69 E CA 0.575 56.678 56.400 -0.496 0.000 1.101 69 E CB -0.265 29.026 29.700 -0.680 0.000 1.076 69 E HN 0.812 nan 8.360 nan 0.000 0.449 70 V N -0.983 118.898 119.914 -0.055 0.000 6.054 70 V HA 0.339 4.459 4.120 0.000 0.000 0.082 70 V C -0.407 175.693 176.094 0.010 0.000 0.991 70 V CA -1.152 61.151 62.300 0.005 0.000 1.253 70 V CB -0.055 31.801 31.823 0.056 0.000 2.395 70 V HN 0.051 nan 8.190 nan 0.000 0.360 71 K N 2.525 122.947 120.400 0.037 0.000 2.021 71 K HA 0.537 4.857 4.320 0.000 0.000 0.238 71 K C 0.586 177.220 176.600 0.057 0.000 1.149 71 K CA 0.926 57.240 56.287 0.044 0.000 1.105 71 K CB -0.657 31.884 32.500 0.069 0.000 1.246 71 K HN 1.478 nan 8.250 nan 0.000 0.307 72 G N 3.630 112.448 108.800 0.029 0.000 2.385 72 G HA2 -0.170 3.790 3.960 0.000 0.000 0.294 72 G HA3 -0.170 3.790 3.960 0.000 0.000 0.294 72 G C -1.201 173.718 174.900 0.032 0.000 1.070 72 G CA -0.248 44.873 45.100 0.034 0.000 1.172 72 G HN 0.433 nan 8.290 nan 0.000 0.516 73 P HA -0.067 nan 4.420 nan 0.000 0.221 73 P C 0.877 178.169 177.300 -0.014 0.000 1.150 73 P CA 0.863 63.948 63.100 -0.025 0.000 0.800 73 P CB 0.251 31.880 31.700 -0.118 0.000 0.787 74 K N 1.291 121.682 120.400 -0.014 0.000 2.440 74 K HA 0.059 4.379 4.320 0.000 0.000 0.270 74 K C 0.405 177.014 176.600 0.015 0.000 0.980 74 K CA 0.295 56.579 56.287 -0.006 0.000 0.953 74 K CB -0.046 32.450 32.500 -0.007 0.000 0.925 74 K HN 0.094 nan 8.250 nan 0.000 0.497 75 N N 3.737 122.448 118.700 0.018 0.000 2.546 75 N HA 0.133 4.874 4.740 0.000 0.000 0.238 75 N C -0.002 175.528 175.510 0.033 0.000 0.984 75 N CA -0.386 52.685 53.050 0.034 0.000 0.935 75 N CB 0.913 39.423 38.487 0.037 0.000 1.122 75 N HN 0.290 nan 8.380 nan 0.000 0.510 76 R N 1.444 121.958 120.500 0.023 0.000 3.213 76 R HA 0.281 4.621 4.340 0.000 0.000 0.188 76 R C 0.355 176.685 176.300 0.050 0.000 0.931 76 R CA 0.111 56.214 56.100 0.004 0.000 1.218 76 R CB 0.190 30.447 30.300 -0.071 0.000 0.742 76 R HN 0.378 nan 8.270 nan 0.000 0.484 77 K N 0.526 120.951 120.400 0.042 0.000 2.604 77 K HA 0.195 4.515 4.320 0.000 0.000 0.247 77 K C -0.849 175.836 176.600 0.142 0.000 0.956 77 K CA -0.535 55.819 56.287 0.113 0.000 0.896 77 K CB 1.044 33.593 32.500 0.082 0.000 1.131 77 K HN 0.321 nan 8.250 nan 0.000 0.440 78 F N 3.223 123.192 119.950 0.032 0.000 1.381 78 F HA -0.323 4.204 4.527 0.000 0.000 0.069 78 F C -0.807 174.814 175.800 -0.298 0.000 0.139 78 F CA 0.856 58.647 58.000 -0.348 0.000 0.290 78 F CB 0.126 38.830 39.000 -0.494 0.000 0.716 78 F HN 0.568 nan 8.300 nan 0.000 0.664 79 I N 2.503 121.869 120.570 -2.007 0.000 2.565 79 I HA 0.190 4.360 4.170 0.000 0.000 0.300 79 I C -0.846 174.499 176.117 -1.286 0.000 1.842 79 I CA 0.362 60.905 61.300 -1.262 0.000 1.043 79 I CB 0.899 38.757 38.000 -0.237 0.000 1.628 79 I HN 0.913 nan 8.210 nan 0.000 0.523 80 S N 5.492 120.666 115.700 -0.876 0.000 2.900 80 S HA 0.699 5.169 4.470 0.000 0.000 0.320 80 S C 1.076 175.575 174.600 -0.168 0.000 1.130 80 S CA -0.726 57.195 58.200 -0.465 0.000 0.863 80 S CB 1.021 64.054 63.200 -0.278 0.000 1.295 80 S HN 0.406 nan 8.310 nan 0.000 0.596 81 I N 1.365 121.899 120.570 -0.061 0.000 2.040 81 I HA -0.058 4.112 4.170 0.000 0.000 0.224 81 I C 1.526 177.626 176.117 -0.029 0.000 1.038 81 I CA 2.028 63.325 61.300 -0.005 0.000 1.330 81 I CB -1.302 36.709 38.000 0.019 0.000 1.076 81 I HN 0.804 nan 8.210 nan 0.000 0.388 82 E N -1.540 118.649 120.200 -0.018 0.000 2.314 82 E HA 0.298 4.648 4.350 0.000 0.000 0.216 82 E C -0.150 176.452 176.600 0.002 0.000 1.048 82 E CA 0.444 56.836 56.400 -0.014 0.000 1.575 82 E CB 0.663 30.358 29.700 -0.009 0.000 3.354 82 E HN 0.374 nan 8.360 nan 0.000 1.075 83 A N 2.400 125.225 122.820 0.009 0.000 2.872 83 A HA 0.382 4.702 4.320 0.000 0.000 0.305 83 A C -0.522 177.075 177.584 0.022 0.000 1.171 83 A CA -0.712 51.335 52.037 0.017 0.000 0.782 83 A CB 0.197 19.206 19.000 0.014 0.000 1.329 83 A HN 0.117 nan 8.150 nan 0.000 0.432 84 E N 0.000 120.217 120.200 0.028 0.000 2.725 84 E HA 0.000 4.350 4.350 0.000 0.000 0.291 84 E CA 0.000 56.420 56.400 0.033 0.000 0.976 84 E CB 0.000 29.725 29.700 0.042 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440